4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase编号: 614830
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cc3nc(on3)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H23N7O2/c1-11(2)15-9-14(22-18-19-10-20-25(15)18)17(26)24-6-4-13(5-7-24)8-16-21-12(3)27-23-16/h9-11,13H,4-8H2,1-3H3
• InChIKey: UQPHZWRCMNKMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 7-isopropyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9233705
• LogD (pH = 7.4): 1.9233714
• Log P: 1.9233714
• 摩尔折射率: 112.3025 cm^3
• 极化性: 36.607933 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.86
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4